4-chloro-N-[2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide

C20H26ClN5O2S — CID 2959770

IUPAC4-chloro-N-[2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCC1
InChIInChI=1S/C20H26ClN5O2S/c1-2-26-17(11-12-22-19(28)14-7-9-15(21)10-8-14)24-25-20(26)29-13-18(27)23-16-5-3-4-6-16/h7-10,16H,2-6,11-13H2,1H3,(H,22,28)(H,23,27)
InChIKeyRYVQRYUXUQZUPT-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.07
Rot. Bonds9

About 4-chloro-N-[2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide

4-chloro-N-[2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 2959770) has the molecular formula C20H26ClN5O2S and a molecular weight of 435.98 g/mol. Its IUPAC name is 4-chloro-N-[2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID2959770
Molecular FormulaC20H26ClN5O2S
Molecular Weight435.98 g/mol
Exact Mass435.15
IUPAC Name4-chloro-N-[2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCC1
InChIInChI=1S/C20H26ClN5O2S/c1-2-26-17(11-12-22-19(28)14-7-9-15(21)10-8-14)24-25-20(26)29-13-18(27)23-16-5-3-4-6-16/h7-10,16H,2-6,11-13H2,1H3,(H,22,28)(H,23,27)
InChIKeyRYVQRYUXUQZUPT-UHFFFAOYSA-N
XLogP3.07
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 2959770) is 4-chloro-N-[2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCC1.
What is the InChIKey of 4-chloro-N-[2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is RYVQRYUXUQZUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2S/c1-2-26-17(11-12-22-19(28)14-7-9-15(21)10-8-14)24-25-20(26)29-13-18(27)23-16-5-3-4-6-16/h7-10,16H,2-6,11-13H2,1H3,(H,22,28)(H,23,27).
What are the key properties of 4-chloro-N-[2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
4-chloro-N-[2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 435.98 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 2959770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).